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PUBCHEM-ZINC05821514

 MMsINC code: MMs03400548
Type: Neutral
Formula: C10H22O3
SMILES:   O(C(COCC(O)C)C)CCCC
InChI:   InChI=1/C10H22O3/c1-4-5-6-13-10(3)8-12-7-9(2)11/h9-11H,4-8H2,1-3H3/t9-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.283 g/mol  logS: -1.3719  SlogP: 1.589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656158  Sterimol/B1: 2.24251  Sterimol/B2: 3.18647  Sterimol/B3: 3.63881
  Sterimol/B4: 6.21804  Sterimol/L: 15.275 
 
 Surface and Volume Properties
  Accessible surface: 477.152  Positive charged surface: 378.04  Negative charged surface: 99.1124  Volume: 215.25
  Hydrophobic surface: 361.81  Hydrophilic surface: 115.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.